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Incompleteness of atomic structure representations
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Pozdnyakov, Sergey N., Willatt, Michael J., Bartók, Albert P., Ortner, Christoph, Csanyi, Gabor and Ceriotti, Michele (2020) Incompleteness of atomic structure representations. Physical Review Letters, 125 . 166001. doi:10.1103/PhysRevLett.125.166001 ISSN 0031-9007.
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Official URL: https://doi.org/10.1103/PhysRevLett.125.166001
Abstract
Many-body descriptors are widely used to represent atomic environments in the construction of machine learned interatomic potentials and more broadly for fitting, classification and embedding tasks on atomic structures. It was generally believed that 3-body descriptors uniquely specify the environment of an atom, up to a rotation and permutation of like atoms. We produce several counterexamples to this belief, with the consequence that any classifier, regression or embedding model for atom-centred properties that uses 3 (or 4)-body features will incorrectly give identical results for different configurations. Writing global properties (such as total energies) as a sum of many atom-centred contributions mitigates, but does not eliminate, the impact of this fundamental deficiency -- explaining the success of current "machine-learning" force fields. We anticipate the issues that will arise as the desired accuracy increases, and suggest potential solutions.
Item Type: | Journal Article | ||||||
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Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering Faculty of Science, Engineering and Medicine > Science > Physics |
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Journal or Publication Title: | Physical Review Letters | ||||||
Publisher: | American Physical Society | ||||||
ISSN: | 0031-9007 | ||||||
Official Date: | 12 October 2020 | ||||||
Dates: |
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Volume: | 125 | ||||||
Article Number: | 166001 | ||||||
DOI: | 10.1103/PhysRevLett.125.166001 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||
Copyright Holders: | © 2020 American Physical Society | ||||||
Date of first compliant deposit: | 18 September 2020 | ||||||
Date of first compliant Open Access: | 14 October 2020 | ||||||
Related URLs: | |||||||
Open Access Version: |
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